| 6:26:12 AM PDT - Mon, Jun 13th 2016 |
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Problem with DFT frequency calculation
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I am facing some problem with running dft frequency calculation in NWCHEM.
The system is quite big with 113 atoms and one Tb atom in it.
I used 32 cpus and 200 gb memory.
It is giving error like
"0:CreateSharedRegion:kr_malloc failed KB=: -1992621
(rank:0 hostname:cfg145 pid:102674):ARMCI DASSERT fail. ../../ga-5-3/armci/src/memory/shmem.c:Create_Shared_Region():1209 cond:0
Last System Error Message from Task 0:: Numerical result out of range
application called MPI_Abort(comm=0x84000001, -1992621) - process 0"
How to solve this?
Any suggestion will be highly appreciated.
Thanks,
Debashree
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